N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide

C15H12BrNOS — CID 54984428

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H12BrNOS/c1-17(10-14-9-13(16)11-19-14)15(18)8-7-12-5-3-2-4-6-12/h2-6,9,11H,10H2,1H3
InChIKeyFOSVDFJPZUZNMR-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.52
Rot. Bonds2

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide (PubChem CID 54984428) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
PubChem CID54984428
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
SMILESCN(Cc1cc(Br)cs1)C(=O)C#Cc1ccccc1
InChIInChI=1S/C15H12BrNOS/c1-17(10-14-9-13(16)11-19-14)15(18)8-7-12-5-3-2-4-6-12/h2-6,9,11H,10H2,1H3
InChIKeyFOSVDFJPZUZNMR-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide (CID 54984428) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide is CN(Cc1cc(Br)cs1)C(=O)C#Cc1ccccc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The InChIKey is FOSVDFJPZUZNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c1-17(10-14-9-13(16)11-19-14)15(18)8-7-12-5-3-2-4-6-12/h2-6,9,11H,10H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide has a molecular weight of 334.24 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide is sourced from PubChem (CID 54984428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).